Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6rg9.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "d753e8e307dabebb2cc0dc669c071cc1",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 63.253,
    "b": 75.003,
    "c": 119.269,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.130,2.080],
    "number_observations": 127706,
    "number_observations_unique": 17416,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 14.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.080],
      "number_observations": 9851,
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.910
        }
      ]
    },
    {
      "resolution_limits": [35.130,9.070],
      "number_observations": 1479,
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 45.900
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell
Low resolution limit [Å]	35.130	35.130
High resolution limit [Å]	2.080	9.070
R(merge)	0.0850	0.0380
R(meas)	0.0910	0.0410
R(pim)	0.0340	0.0160
CC(1/2)	0.999	0.998
Completeness [%]	100.0	96.1
Multiplicity	7.3	6.2

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
35.130	-	9.070	0.0380	0.0410	0.0160	0.998	96.1	6.2
2.140	-	2.080	0.7890	0.8490	0.3110	0.910	100.0	7.4